9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C16H19FN6O2 — CID 97471483

IUPAC9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(N2CC3(CCN(c4ncc(F)cn4)CC3)OCC2=O)cn1
InChIInChI=1S/C16H19FN6O2/c1-21-9-13(8-20-21)23-11-16(25-10-14(23)24)2-4-22(5-3-16)15-18-6-12(17)7-19-15/h6-9H,2-5,10-11H2,1H3
InChIKeyPHUYFRMAGVCSLQ-UHFFFAOYSA-N
MW346.37 g/mol
LogP0.75
Rot. Bonds2

About 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97471483) has the molecular formula C16H19FN6O2 and a molecular weight of 346.37 g/mol. Its IUPAC name is 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID97471483
Molecular FormulaC16H19FN6O2
Molecular Weight346.37 g/mol
Exact Mass346.16
IUPAC Name9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cc(N2CC3(CCN(c4ncc(F)cn4)CC3)OCC2=O)cn1
InChIInChI=1S/C16H19FN6O2/c1-21-9-13(8-20-21)23-11-16(25-10-14(23)24)2-4-22(5-3-16)15-18-6-12(17)7-19-15/h6-9H,2-5,10-11H2,1H3
InChIKeyPHUYFRMAGVCSLQ-UHFFFAOYSA-N
XLogP0.75
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(Cyclopropylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372524
9-(2-Methoxyacetyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97372525
9-(Cyclobutylmethyl)-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97385658
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451085
9-Butan-2-yl-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118743802
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118744410
5-Methyl-4-(1-methylpyrazol-4-yl)-9-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118744409
9-[(1-Methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745086
4-[3-[[2-[[1-(1-Methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270565
4-[3-[[2-[[1-(1-Propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
CID 155270572
[3-[(3S)-3-[[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
CID 155757258
[3-[(3S)-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
CID 155757292

Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 97471483) is 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cn1cc(N2CC3(CCN(c4ncc(F)cn4)CC3)OCC2=O)cn1.
What is the InChIKey of 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is PHUYFRMAGVCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O2/c1-21-9-13(8-20-21)23-11-16(25-10-14(23)24)2-4-22(5-3-16)15-18-6-12(17)7-19-15/h6-9H,2-5,10-11H2,1H3.
What are the key properties of 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 346.37 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoropyrimidin-2-yl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97471483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).